SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 01:14:07 2021 No. of days remaining = 363 Empirical Formula: K32 Br32 = 64 atoms MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium bromide (KBr) h=-94.1 hr=crc05 HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -2860.83243 KCAL/MOL = -11969.72291 KJ/MOL H.o.F. per unit cell = -89.40101 KCAL, for 32 unit cells, unit cell = K1 Br1 TOTAL ENERGY = -7426.05397 EV ELECTRONIC ENERGY = -7126919.63741 EV CORE-CORE REPULSION = 7119493.58344 EV VOLUME OF UNIT CELL = 305.545 CUBIC ANGSTROMS DENSITY = 2.587 GRAMS/CC A = 6.735 ANGSTROMS B = 6.735 ANGSTROMS C = 6.735 ANGSTROMS ALPHA = 90.000 DEGREES BETA = 90.000 DEGREES GAMMA = 90.000 DEGREES VOLUME OF CLUSTER = 2444.35629 ANGSTROMS**3 = 1472.025 CM**3/MOLE GRADIENT NORM = 37.16777 = 4.64597 PER ATOM NO. OF FILLED LEVELS = 128 IONIZATION POTENTIAL = 10.888691 EV HOMO LUMO ENERGIES (EV) = -10.889 0.803 MOLECULAR WEIGHT = 3808.0736 SCF CALCULATIONS = 7 WALL-CLOCK TIME = 1 MINUTE AND 0.835 SECONDS COMPUTATION TIME = 1 MINUTE AND 0.360 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) SYMMETRY CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium bromide (KBr) h=-94.1 hr=crc05 K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 3.36765954 +1 0.0000000 +0 0.0000000 +0 1 0 0 K 4.76258979 +0 90.0000000 +0 0.0000000 +0 1 2 0 Br 5.83295742 +0 54.7356100 +0 0.0000000 +0 1 2 3 K 4.76258979 +0 45.0000000 +0 45.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 45.0000000 +0 1 2 3 K 4.76258979 +0 45.0000000 +0 -45.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 -45.0000000 +0 1 2 3 K 6.73531907 +0 180.0000000 +0 0.0000000 +0 1 2 3 Br 3.36765954 +0 180.0000000 +0 0.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 -45.0000000 +0 9 1 6 Br 5.83295742 +0 125.2643900 +0 0.0000000 +0 1 2 3 K 4.76258979 +0 135.0000000 +0 45.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 0.0000000 +0 9 1 6 K 4.76258979 +0 135.0000000 +0 -45.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 9 1 6 K 6.73531907 +0 90.0000000 +0 135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 0.0000000 +0 17 1 2 K 4.76258979 +0 90.0000000 +0 90.0000000 +0 1 2 3 Br 5.83295742 +0 54.7356100 +0 90.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 -45.0000000 +0 17 1 2 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 17 1 2 K 4.76258979 +0 45.0000000 +0 135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 135.0000000 +0 1 2 3 K 6.73531907 +0 90.0000000 +0 90.0000000 +0 9 1 6 Br 3.36765954 +0 90.0000000 +0 180.0000000 +0 17 1 2 K 4.76258979 +0 90.0000000 +0 45.0000000 +0 9 1 6 Br 5.83295742 +0 125.2643900 +0 90.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 -135.0000000 +0 17 1 2 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 25 9 1 K 4.76258979 +0 135.0000000 +0 135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 9 1 6 K 6.73531907 +0 90.0000000 +0 -135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 0.0000000 +0 33 1 2 K 4.76258979 +0 90.0000000 +0 -90.0000000 +0 1 2 3 Br 5.83295742 +0 54.7356100 +0 -90.0000000 +0 1 2 3 K 4.76258979 +0 45.0000000 +0 -135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 -135.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 45.0000000 +0 33 1 2 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 33 1 2 K 6.73531907 +0 90.0000000 +0 180.0000000 +0 9 1 6 Br 3.36765954 +0 90.0000000 +0 180.0000000 +0 33 1 2 K 4.76258979 +0 90.0000000 +0 -135.0000000 +0 9 1 6 Br 5.83295742 +0 125.2643900 +0 -90.0000000 +0 1 2 3 K 4.76258979 +0 135.0000000 +0 -135.0000000 +0 1 2 3 Br 3.36765954 +0 90.0000000 +0 180.0000000 +0 9 1 6 K 4.76258979 +0 90.0000000 +0 135.0000000 +0 33 1 2 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 41 9 1 K 6.73531907 +0 90.0000000 +0 90.0000000 +0 17 1 2 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 49 17 1 K 4.76258979 +0 90.0000000 +0 180.0000000 +0 1 2 3 Br 5.83295742 +0 54.7356100 +0 180.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 45.0000000 +0 17 1 2 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 17 1 2 K 4.76258979 +0 90.0000000 +0 -45.0000000 +0 33 1 2 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 33 1 2 K 6.73531907 +0 90.0000000 +0 90.0000000 +0 25 9 1 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 49 17 1 K 4.76258979 +0 90.0000000 +0 135.0000000 +0 9 1 6 Br 5.83295742 +0 125.2643900 +0 180.0000000 +0 1 2 3 K 4.76258979 +0 90.0000000 +0 135.0000000 +0 17 1 2 Br 3.36765954 +0 90.0000000 +0 90.0000000 +0 25 9 1 K 4.76258979 +0 90.0000000 +0 -135.0000000 +0 33 1 2 Br 3.36765954 +0 90.0000000 +0 -90.0000000 +0 41 9 1 XX 6.73531907 +0 180.0000000 +0 0.0000000 +0 9 1 6 XX 6.73531907 +0 180.0000000 +0 0.0000000 +0 17 1 2 XX 6.73531907 +0 180.0000000 +0 0.0000000 +0 33 1 2 Tv 13.47063814 +0 0.0000000 +0 0.0000000 +0 1 65 25 Tv 13.47063814 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 13.47063814 +0 0.0000000 +0 0.0000000 +0 1 67 2 2 19 1.414213562 3 2 19 1.732050808 4 2 19 2.000000000 9 2 19 4.000000000 68 2 1 6 8 10 14 16 18 22 24 26 30 2 1 32 34 38 40 42 46 48 50 54 56 2 1 58 62 64 3 1 5 7 11 13 15 19 21 23 27 29 3 1 31 35 37 39 43 45 47 51 53 55 3 1 59 61 63 3 2 6 8 11 14 16 17 18 19 21 22 3 2 24 25 26 27 29 30 32 33 34 35 3 2 38 39 40 41 42 43 46 47 48 49 3 2 50 51 53 54 55 56 57 58 59 61 3 2 62 63 64 4 1 12 20 28 36 44 52 60 4 2 20 36 52 4 3 9 10 12 14 18 34 65 66 67 5 2 7 23 37 5 3 6 13 27 39 53 5 14 7 8 11 15 21 55 9 1 17 25 33 41 49 57 65 66 67 9 2 10 65 66 67 12 2 28 44 60 13 2 15 31 45 16 3 22 30 35 36 44 50 56 64 16 14 19 20 25 28 32 40 48 49 54 57 16 14 58 62 17 3 23 24 31 47 59 61 17 14 29 33 37 38 43 45 63 26 3 41 42 46 51 52 60 68 1 69 70